2-(3-fluorophenyl)-N-(2-methoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 744875
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)NCCOC)C2
• Canonical SMILES: COCCNC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O2/c1-23-8-6-18-16(22)21-7-5-13-14(10-21)20-15(19-13)11-3-2-4-12(17)9-11/h2-4,9H,5-8,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ZZTCTIDUQNLXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(2-methoxyethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(2-methoxyethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-(2-methoxyethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63556725
• LogD (pH = 7.4): 0.84286743
• Log P: 0.8463542
• 摩尔折射率: 94.5369 cm^3
• 极化性: 32.29415 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.9
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4